1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine

C11H14ClN3O2 — CID 59896589

IUPAC1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-13-11(8-15(16)17)14(2)7-9-3-5-10(12)6-4-9/h3-6,8,13H,7H2,1-2H3
InChIKeyKCQOIYGMBPRSKB-UHFFFAOYSA-N
MW255.71 g/mol
LogP2.07
Rot. Bonds5

About 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine

1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine (PubChem CID 59896589) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
PubChem CID59896589
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2/c1-13-11(8-15(16)17)14(2)7-9-3-5-10(12)6-4-9/h3-6,8,13H,7H2,1-2H3
InChIKeyKCQOIYGMBPRSKB-UHFFFAOYSA-N
XLogP2.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
CID 18649374
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
(E)-1-N'-(2-chloro-1,3-thiazol-5-yl)-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 67757903
N-[(4-chlorophenyl)methyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 61414861
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839713
N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 80597882
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine (CID 59896589) is 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
The InChIKey is KCQOIYGMBPRSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-13-11(8-15(16)17)14(2)7-9-3-5-10(12)6-4-9/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine?
1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine has a molecular weight of 255.71 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 59896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).